Jonathan Yates

Selected Publications

  • Automated high-throughput Wannierisation

  • Wannier90 as a community code: new features and applications.

  • Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach.

  • Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations

  • Response to "Comment on 'Regularized SCAN functional'" [J. Chem. Phys. 151, 207101 (2019)].

  • Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential

  • An NMR crystallography investigation of furosemide.

  • Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C-13 C dipolar couplings.

  • Imaging the local electronic and magnetic properties of intrinsically phase separated Rb-x(Fe2-ySe2 superconductor using scanning microscopy techniques

  • Regularized SCAN functional.

  • More